2-[(S)-(4-bromophenyl)-[4-(4-fluorophenyl)piperazin-1-yl]methyl]-5-phenyl-1,3,4-oxadiazole

C25H22BrFN4O — CID 92719971

IUPAC2-[(S)-(4-bromophenyl)-[4-(4-fluorophenyl)piperazin-1-yl]methyl]-5-phenyl-1,3,4-oxadiazole
SMILESFc1ccc(N2CCN([C@@H](c3ccc(Br)cc3)c3nnc(-c4ccccc4)o3)CC2)cc1
InChIInChI=1S/C25H22BrFN4O/c26-20-8-6-18(7-9-20)23(25-29-28-24(32-25)19-4-2-1-3-5-19)31-16-14-30(15-17-31)22-12-10-21(27)11-13-22/h1-13,23H,14-17H2/t23-/m0/s1
InChIKeyGJVVEYUQIXWNCX-QHCPKHFHSA-N
MW493.38 g/mol
LogP5.55
Rot. Bonds5

About 2-[(S)-(4-bromophenyl)-[4-(4-fluorophenyl)piperazin-1-yl]methyl]-5-phenyl-1,3,4-oxadiazole

2-[(S)-(4-bromophenyl)-[4-(4-fluorophenyl)piperazin-1-yl]methyl]-5-phenyl-1,3,4-oxadiazole (PubChem CID 92719971) has the molecular formula C25H22BrFN4O and a molecular weight of 493.38 g/mol. Its IUPAC name is 2-[(S)-(4-bromophenyl)-[4-(4-fluorophenyl)piperazin-1-yl]methyl]-5-phenyl-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-[(S)-(4-bromophenyl)-[4-(4-fluorophenyl)piperazin-1-yl]methyl]-5-phenyl-1,3,4-oxadiazole
PubChem CID92719971
Molecular FormulaC25H22BrFN4O
Molecular Weight493.38 g/mol
Exact Mass492.10
IUPAC Name2-[(S)-(4-bromophenyl)-[4-(4-fluorophenyl)piperazin-1-yl]methyl]-5-phenyl-1,3,4-oxadiazole
SMILESFc1ccc(N2CCN([C@@H](c3ccc(Br)cc3)c3nnc(-c4ccccc4)o3)CC2)cc1
InChIInChI=1S/C25H22BrFN4O/c26-20-8-6-18(7-9-20)23(25-29-28-24(32-25)19-4-2-1-3-5-19)31-16-14-30(15-17-31)22-12-10-21(27)11-13-22/h1-13,23H,14-17H2/t23-/m0/s1
InChIKeyGJVVEYUQIXWNCX-QHCPKHFHSA-N
XLogP5.55
TPSA45.40 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.38
LogP ≤ 55.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-[(R)-(4-bromophenyl)-[4-(2-methoxyphenyl)piperazin-1-yl]methyl]-5-phenyl-1,3,4-oxadiazole
CID 92734451
2-[(S)-(4-bromophenyl)-(4-ethylpiperazin-1-yl)methyl]-5-phenyl-1,3,4-oxadiazole
CID 92734452
2-[(S)-(4-bromophenyl)-(4-cyclohexylpiperazin-1-yl)methyl]-5-phenyl-1,3,4-oxadiazole
CID 92719968
2-[(2-fluorophenyl)-(4-phenylpiperazin-1-yl)methyl]-5-phenyl-1,3,4-oxadiazole
CID 46249026
2-(4-chlorophenyl)-5-[(R)-[4-(2-fluorophenyl)piperazin-1-yl]-phenylmethyl]-1,3,4-oxadiazole
CID 92724535
2-[(2-fluorophenyl)-[4-(4-nitrophenyl)piperazin-1-yl]methyl]-5-phenyl-1,3,4-oxadiazole
CID 46339167
2-[(S)-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-(4-fluorophenyl)methyl]-5-phenyl-1,3,4-oxadiazole
CID 92707804
N-[(R)-(4-fluorophenyl)-(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]-3-(4-phenylpiperazin-1-yl)propan-1-amine
CID 92707771
2-[(R)-[4-(3-chlorophenyl)piperazin-1-yl]-(2-fluorophenyl)methyl]-5-phenyl-1,3,4-oxadiazole
CID 92707823
2-[(S)-[4-(3-chlorophenyl)piperazin-1-yl]-(2-fluorophenyl)methyl]-5-phenyl-1,3,4-oxadiazole
CID 92707824
8-[(S)-phenyl-(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]-1,4-dioxa-8-azaspiro[4.5]decane
CID 27162530
2-[(S)-(2-fluorophenyl)-(4-pyridin-2-ylpiperazin-1-yl)methyl]-5-phenyl-1,3,4-oxadiazole
CID 92893066

Frequently Asked Questions

What is the IUPAC name of 2-[(S)-(4-bromophenyl)-[4-(4-fluorophenyl)piperazin-1-yl]methyl]-5-phenyl-1,3,4-oxadiazole?
The IUPAC name of 2-[(S)-(4-bromophenyl)-[4-(4-fluorophenyl)piperazin-1-yl]methyl]-5-phenyl-1,3,4-oxadiazole (CID 92719971) is 2-[(S)-(4-bromophenyl)-[4-(4-fluorophenyl)piperazin-1-yl]methyl]-5-phenyl-1,3,4-oxadiazole.
What is the SMILES notation for 2-[(S)-(4-bromophenyl)-[4-(4-fluorophenyl)piperazin-1-yl]methyl]-5-phenyl-1,3,4-oxadiazole?
The canonical SMILES for 2-[(S)-(4-bromophenyl)-[4-(4-fluorophenyl)piperazin-1-yl]methyl]-5-phenyl-1,3,4-oxadiazole is Fc1ccc(N2CCN([C@@H](c3ccc(Br)cc3)c3nnc(-c4ccccc4)o3)CC2)cc1.
What is the InChIKey of 2-[(S)-(4-bromophenyl)-[4-(4-fluorophenyl)piperazin-1-yl]methyl]-5-phenyl-1,3,4-oxadiazole?
The InChIKey is GJVVEYUQIXWNCX-QHCPKHFHSA-N. The full InChI is InChI=1S/C25H22BrFN4O/c26-20-8-6-18(7-9-20)23(25-29-28-24(32-25)19-4-2-1-3-5-19)31-16-14-30(15-17-31)22-12-10-21(27)11-13-22/h1-13,23H,14-17H2/t23-/m0/s1.
What are the key properties of 2-[(S)-(4-bromophenyl)-[4-(4-fluorophenyl)piperazin-1-yl]methyl]-5-phenyl-1,3,4-oxadiazole?
2-[(S)-(4-bromophenyl)-[4-(4-fluorophenyl)piperazin-1-yl]methyl]-5-phenyl-1,3,4-oxadiazole has a molecular weight of 493.38 g/mol, XLogP of 5.55, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(S)-(4-bromophenyl)-[4-(4-fluorophenyl)piperazin-1-yl]methyl]-5-phenyl-1,3,4-oxadiazole is sourced from PubChem (CID 92719971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).